DocumentCode
2857259
Title
Computational Chemistry Modeling of the Atmospheric Fate of Toxic Industrial Compounds (TICs)
Author
Bunte, Steven W. ; Hurley, Margaret M. ; Taylor, DeCarlos E. ; Curran, Daniel ; Runge, Keith ; Burns, Douglas ; Cory, Marshall ; Vasey, Joseph
Author_Institution
US Army Res. Lab., Aberdeen
fYear
2007
fDate
18-21 June 2007
Firstpage
167
Lastpage
170
Abstract
This paper describes the application of high performance computing to the prediction of the rate constants of reactions occurring in the troposphere involving toxic industrial compounds. The methods we employ use a combination of quantum chemistry and quantum dynamics to calculate the kinetics of the reactions under investigation. Our accomplishments from the past year are presented and discussed.
Keywords
atmospheric chemistry; chemistry computing; environmental science computing; quantum chemistry; toxicology; troposphere; atmospheric fate; computational chemistry modeling; high performance computing; kinetics reaction; quantum chemistry; quantum dynamics; toxic industrial compound; troposphere; Atmospheric modeling; Chemistry; Computational modeling; Computer industry; Defense industry; High performance computing; Kinetic theory; Military computing; Quantum computing; Sensor arrays;
fLanguage
English
Publisher
ieee
Conference_Titel
DoD High Performance Computing Modernization Program Users Group Conference, 2007
Conference_Location
Pittsburgh, PA
Print_ISBN
978-0-7695-3088-5
Type
conf
DOI
10.1109/HPCMP-UGC.2007.18
Filename
4437980
Link To Document